CID 131750977

Marmeline

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC(=CCOC1=CC=C(C=C1)C(CNC(=O)/C=C\C2=CC=CC=C2)O)C
InChI
InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-
InChIKey
AQBWTILJYRVPPH-JYRVWZFOSA-N
Compound name
(Z)-N-[2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 188.3
[M+Na]+ 374.17266 198.8
[M+NH4]+ 369.21726 193.8
[M+K]+ 390.14660 191.8
[M-H]- 350.17616 191.0
[M+Na-2H]- 372.15811 194.0
[M]+ 351.18289 190.3
[M]- 351.18399 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe